# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:13:47 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-hydroxy-2-methylquinolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(O)C(=O)c2ccccc2N1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 HQD  HQD  3-hydroxy-2-methylquinolin-4(1H)-one  ligand  22  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HQD
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 HQD  N1   N  NR16  0  -0.738  -0.3915  -1.5614  -0.0180
 HQD  C2   C  CR6   0   0.218  -1.6184  -0.9821  -0.0016
 HQD  C3   C  CR6   0   0.159  -1.7169   0.3780   0.0235
 HQD  C4   C  CR6   0   0.338  -0.5615   1.2315   0.0346
 HQD  C5   C  CR16  0  -0.295   1.9269   1.2681   0.0267
 HQD  C6   C  CR16  0  -0.260   3.1347   0.6165   0.0113
 HQD  C7   C  CR16  0  -0.254   3.1697  -0.7877  -0.0146
 HQD  C8   C  CR16  0  -0.315   2.0086  -1.5189  -0.0244
 HQD  C9   C  CR66  0   0.370   0.7702  -0.8545  -0.0089
 HQD  C10  C  CR66  0  -0.105   0.7197   0.5482   0.0173
 HQD  C    C  CH3   0  -0.727  -2.8114  -1.8773  -0.0132
 HQD  O3   O  OH1   0  -0.642  -2.9371   0.9601   0.0383
 HQD  O13  O  O     0  -0.502  -0.6910   2.4647   0.0583
 HQD  HC1  H  HCH3  0   0.269  -3.4403  -1.7017   0.8597
 HQD  HC2  H  HCH3  0   0.270  -3.4248  -1.7007  -0.8969
 HQD  HC3  H  HCH3  0   0.260  -2.5222  -2.9268  -0.0104
 HQD  H3   H  HOH1  0   0.462  -2.7913   1.9175   0.0552
 HQD  H5   H  HCR6  0   0.261   1.8888   2.3492   0.0464
 HQD  H6   H  HCR6  0   0.261   4.0582   1.1794   0.0196
 HQD  H7   H  HCR6  0   0.268   4.1217  -1.3020  -0.0265
 HQD  H8   H  HCR6  0   0.278   2.0365  -2.6015  -0.0435
 HQD  H1N  H  HNR6  0   0.423  -0.3395  -2.5691  -0.0356

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 HQD  N1  C2   single    1.357  0.020  1.357
 HQD  N1  C9   single    1.360  0.020  1.360
 HQD  N1  H1N  single    0.860  0.020  1.020
 HQD  C2  C3   double    1.364  0.020  1.364
 HQD  C2  C    single    1.492  0.020  1.492
 HQD  C3  C4   single    1.437  0.020  1.437
 HQD  C3  O3   single    1.352  0.020  1.352
 HQD  C4  C10  single    1.452  0.020  1.452
 HQD  C4  O13  double    1.240  0.020  1.240
 HQD  C5  C6   aromatic  1.372  0.020  1.372
 HQD  C5  C10  aromatic  1.406  0.020  1.406
 HQD  C6  C7   aromatic  1.405  0.020  1.405
 HQD  C7  C8   aromatic  1.372  0.020  1.372
 HQD  C8  C9   aromatic  1.405  0.020  1.405
 HQD  C9  C10  aromatic  1.404  0.020  1.404
 HQD  C   HC1  single    0.970  0.020  1.090
 HQD  C   HC2  single    0.970  0.020  1.090
 HQD  C   HC3  single    0.970  0.020  1.090
 HQD  O3  H3   single    0.850  0.020  0.980
 HQD  C5  H5   single    0.930  0.020  1.080
 HQD  C6  H6   single    0.930  0.020  1.080
 HQD  C7  H7   single    0.930  0.020  1.080
 HQD  C8  H8   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 HQD  H1N  N1   C9   118.36  3.000
 HQD  H1N  N1   C2   118.24  3.000
 HQD  C9   N1   C2   123.40  3.000
 HQD  C    C2   C3   122.74  3.000
 HQD  C    C2   N1   117.83  3.000
 HQD  C3   C2   N1   119.43  3.000
 HQD  O3   C3   C4   118.03  3.000
 HQD  O3   C3   C2   119.65  3.000
 HQD  C4   C3   C2   122.31  3.000
 HQD  O13  C4   C10  124.07  3.000
 HQD  O13  C4   C3   120.47  3.000
 HQD  C10  C4   C3   115.46  3.000
 HQD  H5   C5   C10  118.79  3.000
 HQD  H5   C5   C6   120.37  3.000
 HQD  C10  C5   C6   120.83  3.000
 HQD  H6   C6   C7   119.94  3.000
 HQD  H6   C6   C5   120.28  3.000
 HQD  C7   C6   C5   119.78  3.000
 HQD  H7   C7   C8   119.41  3.000
 HQD  H7   C7   C6   119.81  3.000
 HQD  C8   C7   C6   120.78  3.000
 HQD  H8   C8   C9   119.70  3.000
 HQD  H8   C8   C7   120.72  3.000
 HQD  C9   C8   C7   119.58  3.000
 HQD  C10  C9   C8   120.28  3.000
 HQD  C10  C9   N1   119.26  3.000
 HQD  C8   C9   N1   120.46  3.000
 HQD  C9   C10  C5   118.75  3.000
 HQD  C9   C10  C4   120.14  3.000
 HQD  C5   C10  C4   121.11  3.000
 HQD  HC3  C    HC2  107.92  3.000
 HQD  HC3  C    HC1  107.85  3.000
 HQD  HC2  C    HC1  107.36  3.000
 HQD  HC3  C    C2   111.48  3.000
 HQD  HC2  C    C2   111.04  3.000
 HQD  HC1  C    C2   111.01  3.000
 HQD  H3   O3   C3   106.85  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HQD  CONST_01  C8   C7   C6   C5    0.00   0.0  0
 HQD  CONST_02  C8   C9   C10  C5    0.00   0.0  0
 HQD  CONST_03  C9   C10  C5   C6    0.00   0.0  0
 HQD  CONST_04  C9   C8   C7   C6    0.00   0.0  0
 HQD  CONST_05  C10  C5   C6   C7    0.00   0.0  0
 HQD  CONST_06  C10  C9   C8   C7    0.00   0.0  0
 HQD  CONST_07  H8   C8   C9   N1    0.00   0.0  0
 HQD  CONST_08  H5   C5   C10  C4    0.00   0.0  0
 HQD  CONST_09  H7   C7   C6   C5  180.00   0.0  0
 HQD  CONST_10  H6   C6   C7   C8  180.00   0.0  0
 HQD  Var_01    HC1  C    C2   N1  121.61  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HQD  plan-1  N1   0.020
 HQD  plan-1  C2   0.020
 HQD  plan-1  C3   0.020
 HQD  plan-1  C4   0.020
 HQD  plan-1  C5   0.020
 HQD  plan-1  C6   0.020
 HQD  plan-1  C7   0.020
 HQD  plan-1  C8   0.020
 HQD  plan-1  C9   0.020
 HQD  plan-1  C10  0.020
 HQD  plan-1  C    0.020
 HQD  plan-1  O3   0.020
 HQD  plan-1  O13  0.020
 HQD  plan-1  H5   0.020
 HQD  plan-1  H6   0.020
 HQD  plan-1  H7   0.020
 HQD  plan-1  H8   0.020
 HQD  plan-1  H1N  0.020

